4JY1

CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-07-09
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	106.260, 108.030, 135.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.600
Rwork	0.252
R-free	0.29950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mwv
RMSD bond length	0.007
RMSD bond angle	1.380
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX (2002)
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.075	0.589
Number of reflections	48349
<I/σ(I)>	26.78	3.27
Completeness [%]	99.8	99.4
Redundancy	7.8	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	284	100 mM MES, 21% PEGmme 5000, 400 mM Ammonium sulfate, 10% glycerol, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 284K